N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H20N2O4S — CID 126168361

IUPACN-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-13-5-4-6-14(2)19(13)22-18(24)12-23-20(25)17(28-21(23)26)11-15-7-9-16(27-3)10-8-15/h4-11H,12H2,1-3H3,(H,22,24)/b17-11+
InChIKeyCNCOTHDTIHBXMK-GZTJUZNOSA-N
MW396.47 g/mol
LogP3.99
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126168361) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126168361
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-13-5-4-6-14(2)19(13)22-18(24)12-23-20(25)17(28-21(23)26)11-15-7-9-16(27-3)10-8-15/h4-11H,12H2,1-3H3,(H,22,24)/b17-11+
InChIKeyCNCOTHDTIHBXMK-GZTJUZNOSA-N
XLogP3.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126166364
methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126176643
N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50856834
N-(2,4-dimethylphenyl)-2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1368303
N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126214405
N-(2-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 18808469
N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162641
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632075
N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173615
[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126364166

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126168361) is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is CNCOTHDTIHBXMK-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-5-4-6-14(2)19(13)22-18(24)12-23-20(25)17(28-21(23)26)11-15-7-9-16(27-3)10-8-15/h4-11H,12H2,1-3H3,(H,22,24)/b17-11+.
What are the key properties of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126168361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).